Compound Detail
CHEMBL52667
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCN(CCO)CCO)ccc(NCCCN(CCO)CCO)c21
Basic Information
| ChEMBL ID | CHEMBL52667 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SGZBZQAOZOAVHT-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
560.6
MW (Da)
0.05
ALogP
12
HBA
8
HBD
186.1
PSA (Ų)
0.08
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CH1 CHEMBL614455 | IC50 | 6.24 | 6.175 | 580.0 | 2 |
| A2780 CHEMBL614004 | IC50 | 6.17 | 6.15 | 680.0 | 2 |
| Homo sapiens CHEMBL372 | IC50 | 5.96 | 5.925 | 1100.0 | 2 |
| SK-OV-3 CHEMBL614925 | IC50 | 5.61 | 5.61 | 2450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CH1 | IC50 | = | 580.0 | nM | 6.24 | Growth inhibition against CH-1 wild-type ovarian cell lines | 15027879 |
| A2780 | IC50 | = | 680.0 | nM | 6.17 | Growth inhibition against A2780 wild-type ovarian cell lines | 15027879 |
| A2780 | IC50 | = | 740.0 | nM | 6.13 | Growth inhibition against A2780 cisplatin resistant wild-type ovarian cell lines | 15027879 |
| CH1 | IC50 | = | 780.0 | nM | 6.11 | Growth inhibition against CH-1 cisplatin resistant wild-type ovarian cell lines | 15027879 |
| Homo sapiens | IC50 | = | 1100.0 | nM | 5.96 | Resistance factor (IC50 in the resistant cell line/IC50 in the parent cell line) | 15027879 |
| Homo sapiens | IC50 | = | 1300.0 | nM | 5.89 | Resistance factor (IC50 in the resistant cell line/IC50 in the parent cell line) | 15027879 |
| SK-OV-3 | IC50 | = | 2450.0 | nM | 5.61 | Growth inhibition against SKOV3 wild-type ovarian cell lines | 15027879 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15027879 | 10.1021/jm031070u | A2780 | 2 |
| 15027879 | 10.1021/jm031070u | Homo sapiens | 2 |
| 15027879 | 10.1021/jm031070u | CH1 | 2 |
| 15027879 | 10.1021/jm031070u | SK-OV-3 | 1 |
Data from ChEMBL 36 via Core Engine